EctSynth_parametrization
Published: 29 November 2022| Version 2 | DOI: 10.17632/5cy5ph4ssj.2
Contributors:
, Description
Data files and scripts accompanying the manuscript: "Comparison of diferent approaches to derive classical bonded force‑feld parameters for a transition metal cofactor: a case study for non‑heme iron site of ectoine synthase" DOI: 10.1007/s00214-021-02796-z Justyna Andrys (1), Johann Heider (2), Tomasz Borowski (1) (1) Jerzy Haber Institute of Catalysis and Surface Chemistry, Polish Academy of Sciences ul. Niezapominajek 8, 30-239, Kraków, Poland E-mail: tomasz.borowski@ikifp.edu.pl (2) Philipps-Universität Marburg, Karl-von-Frisch Strasse 8, D-35043 Marburg, Germany
Files
Steps to reproduce
For details, see the publication: ...
Institutions
Philipps-Universitat Marburg, Polska Akademia Nauk Instytut Katalizy i Fizykochemii Powierzchni
Categories
Bioinorganic Chemistry, Metalloprotein, Computational Chemistry, Force Field